sodium (3R,5R)-7-[5-(benzylcarbamoyl)-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate

C33H35FN3NaO5 — CID 23708538

IUPACsodium (3R,5R)-7-[5-(benzylcarbamoyl)-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccn2)c1C(=O)NCc1ccccc1.[Na+]
InChIInChI=1S/C33H36FN3O5.Na/c1-21(2)37-28(16-15-25(38)18-26(39)19-29(40)41)30(23-11-13-24(34)14-12-23)31(27-10-6-7-17-35-27)32(37)33(42)36-20-22-8-4-3-5-9-22;/h3-14,17,21,25-26,38-39H,15-16,18-20H2,1-2H3,(H,36,42)(H,40,41);/q;+1/p-1/t25-,26-;/m1./s1
InChIKeyYKRIOEYBURABBR-JUJAXGASSA-M
MW595.65 g/mol
LogP1.06
Rot. Bonds13

About sodium (3R,5R)-7-[5-(benzylcarbamoyl)-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[5-(benzylcarbamoyl)-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate (PubChem CID 23708538) has the molecular formula C33H35FN3NaO5 and a molecular weight of 595.65 g/mol. Its IUPAC name is sodium (3R,5R)-7-[5-(benzylcarbamoyl)-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[5-(benzylcarbamoyl)-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate
PubChem CID23708538
Molecular FormulaC33H35FN3NaO5
Molecular Weight595.65 g/mol
Exact Mass595.25
IUPAC Namesodium (3R,5R)-7-[5-(benzylcarbamoyl)-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccn2)c1C(=O)NCc1ccccc1.[Na+]
InChIInChI=1S/C33H36FN3O5.Na/c1-21(2)37-28(16-15-25(38)18-26(39)19-29(40)41)30(23-11-13-24(34)14-12-23)31(27-10-6-7-17-35-27)32(37)33(42)36-20-22-8-4-3-5-9-22;/h3-14,17,21,25-26,38-39H,15-16,18-20H2,1-2H3,(H,36,42)(H,40,41);/q;+1/p-1/t25-,26-;/m1./s1
InChIKeyYKRIOEYBURABBR-JUJAXGASSA-M
XLogP1.06
TPSA127.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.65
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[5-(benzylcarbamoyl)-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[5-(benzylcarbamoyl)-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate (CID 23708538) is sodium (3R,5R)-7-[5-(benzylcarbamoyl)-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[5-(benzylcarbamoyl)-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[5-(benzylcarbamoyl)-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate is CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccn2)c1C(=O)NCc1ccccc1.[Na+].
What is the InChIKey of sodium (3R,5R)-7-[5-(benzylcarbamoyl)-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
The InChIKey is YKRIOEYBURABBR-JUJAXGASSA-M. The full InChI is InChI=1S/C33H36FN3O5.Na/c1-21(2)37-28(16-15-25(38)18-26(39)19-29(40)41)30(23-11-13-24(34)14-12-23)31(27-10-6-7-17-35-27)32(37)33(42)36-20-22-8-4-3-5-9-22;/h3-14,17,21,25-26,38-39H,15-16,18-20H2,1-2H3,(H,36,42)(H,40,41);/q;+1/p-1/t25-,26-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[5-(benzylcarbamoyl)-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[5-(benzylcarbamoyl)-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate has a molecular weight of 595.65 g/mol, XLogP of 1.06, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5R)-7-[5-(benzylcarbamoyl)-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 23708538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).